N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2-sulfanylacetamide

C13H19NO2S — CID 115167149

IUPACN-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2-sulfanylacetamide
SMILESCOc1ccc(C(C)C)cc1CNC(=O)CS
InChIInChI=1S/C13H19NO2S/c1-9(2)10-4-5-12(16-3)11(6-10)7-14-13(15)8-17/h4-6,9,17H,7-8H2,1-3H3,(H,14,15)
InChIKeyPUKMHXVVJQMSBA-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.36
Rot. Bonds5

About N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2-sulfanylacetamide

N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2-sulfanylacetamide (PubChem CID 115167149) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2-sulfanylacetamide.

Molecular Properties

Compound NameN-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2-sulfanylacetamide
PubChem CID115167149
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC NameN-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2-sulfanylacetamide
SMILESCOc1ccc(C(C)C)cc1CNC(=O)CS
InChIInChI=1S/C13H19NO2S/c1-9(2)10-4-5-12(16-3)11(6-10)7-14-13(15)8-17/h4-6,9,17H,7-8H2,1-3H3,(H,14,15)
InChIKeyPUKMHXVVJQMSBA-UHFFFAOYSA-N
XLogP2.36
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-3-sulfanylpropanamide
CID 115167836
2-hydroxy-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]acetamide
CID 94687136
N-[(2-methoxy-5-propan-2-ylphenyl)methyl]acetamide
CID 110780628
N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-3-(methylamino)propanamide
CID 115153227
[(2-methoxy-5-propan-2-ylphenyl)methylamino]methanethiol
CID 115227896
4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butan-2-one
CID 115235635
N-cyclopentyl-2-(2-methoxy-5-propan-2-ylphenyl)acetamide
CID 110767613
2-(2-methoxy-5-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 110767628
2-amino-3-[(2-methoxy-5-propan-2-ylphenyl)methylamino]propanoic acid
CID 115240663
4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butanoic acid
CID 115218601
N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110793620
N-[(2-methoxy-4-propan-2-ylphenyl)methyl]carbamoyl chloride
CID 115194650

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2-sulfanylacetamide?
The IUPAC name of N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2-sulfanylacetamide (CID 115167149) is N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2-sulfanylacetamide.
What is the SMILES notation for N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2-sulfanylacetamide?
The canonical SMILES for N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2-sulfanylacetamide is COc1ccc(C(C)C)cc1CNC(=O)CS.
What is the InChIKey of N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2-sulfanylacetamide?
The InChIKey is PUKMHXVVJQMSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-9(2)10-4-5-12(16-3)11(6-10)7-14-13(15)8-17/h4-6,9,17H,7-8H2,1-3H3,(H,14,15).
What are the key properties of N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2-sulfanylacetamide?
N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2-sulfanylacetamide has a molecular weight of 253.37 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2-sulfanylacetamide is sourced from PubChem (CID 115167149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).